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- ChemComp-0VQ: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VQ
NameName: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

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Chemical information

Composition
Formula: C25H26F6O3 / Number of atoms: 60 / Formula weight: 488.463 / Formal charge: 0
Others

4g2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G2H
History
Create componentJul 13, 2012
Initial releaseSep 21, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F
CACTVS 3.370CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CCC(=CC=CC(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO

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SMILES CANONICAL

CACTVS 3.370CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO

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InChI

InChI 1.03InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+

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InChIKey

InChI 1.03GDMSFPQHUTVPQR-XFNPMVETSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
OpenEye OEToolkits 1.7.6(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-tris(fluoranyl)-2-(trifluoromethyl)octa-3,5-dien-2-ol

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PDB entries

Showing all 2 items

PDB-4g2h:
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor

PDB-4g2i:
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor

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